8RYN

Structure of S2 TCR in complex with HLA-A*11:01 bound to ELFSYLIEK peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	P 1 21 1
Unit cell lengths	86.750, 48.690, 115.300
Unit cell angles	90.00, 106.39, 90.00

Refinement procedure

Resolution	77.900 - 1.970
R-factor	0.22166
Rwork	0.220
R-free	0.25052
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	1.176
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.900	2.000
High resolution limit [Å]	1.970	1.970
Rmerge	0.097	1.220
Rmeas	0.105	1.340
Rpim	0.039	0.545
Number of reflections	65906	3267
<I/σ(I)>	13.3	1.3
Completeness [%]	99.9	99.94
Redundancy	7.1	6
CC(1/2)	0.999	0.633

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Amino acids (0.02 M Sodium Glutamate; 0.02 M Alanine; 0.02 M Glycine; 0.02 M Lysine hydrochloride; 0.02 M Serine), 0.1 M Buffer system 1 (Imidazole; MES monohydrate) pH 6.5, 50 % Precipitant mix 2 (20% v/v Ethylene glycol; 10 % w/v PEG 8000)